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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8856 |
1.0209 |
0.0000 |
|
-0.6011 |
-0.6504 |
1.0209 |
| C2 |
0.5667 |
-0.0700 |
0.0000 |
|
0.3847 |
0.4162 |
-0.0700 |
| C3 |
0.5667 |
-0.9029 |
1.2659 |
|
1.3143 |
-0.4430 |
-0.9029 |
| C4 |
0.5667 |
-0.9029 |
-1.2659 |
|
-0.5450 |
1.2754 |
-0.9029 |
| H5 |
1.4180 |
0.6161 |
0.0000 |
|
0.9625 |
1.0414 |
0.6161 |
| H6 |
1.4670 |
-1.5269 |
1.2914 |
|
1.9441 |
0.2008 |
-1.5269 |
| H7 |
1.4670 |
-1.5269 |
-1.2914 |
|
0.0473 |
1.9538 |
-1.5269 |
| H8 |
0.5587 |
-0.2723 |
2.1576 |
|
1.9637 |
-1.0541 |
-0.2723 |
| H9 |
0.5587 |
-0.2723 |
-2.1576 |
|
-1.2053 |
1.8747 |
-0.2723 |
| H10 |
-0.3079 |
-1.5589 |
1.2973 |
|
0.7437 |
-1.1066 |
-1.5589 |
| H11 |
-0.3079 |
-1.5589 |
-1.2973 |
|
-1.1617 |
0.6544 |
-1.5589 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8164 |
2.7227 |
2.7227 |
2.3389 |
3.7005 |
3.7005 |
2.9006 |
2.9006 |
2.9448 |
2.9448 |
| C2 |
1.8164 |
|
1.5153 |
1.5153 |
1.0934 |
2.1449 |
2.1449 |
2.1671 |
2.1671 |
2.1598 |
2.1598 |
| C3 |
2.7227 |
1.5153 |
| 2.5318 |
2.1529 |
1.0956 |
2.7820 |
1.0922 |
3.4811 |
1.0937 |
2.7866 |
| C4 |
2.7227 |
1.5153 |
2.5318 |
| 2.1529 |
2.7820 |
1.0956 |
3.4811 |
1.0922 |
2.7866 |
1.0937 |
| H5 |
2.3389 |
1.0934 |
2.1529 |
2.1529 |
| 2.5025 |
2.5025 |
2.4866 |
2.4866 |
3.0647 |
3.0647 |
| H6 |
3.7005 |
2.1449 |
1.0956 |
2.7820 |
2.5025 |
| 2.5828 |
1.7746 |
3.7808 |
1.7752 |
3.1389 |
| H7 |
3.7005 |
2.1449 |
2.7820 |
1.0956 |
2.5025 |
2.5828 |
| 3.7808 |
1.7746 |
3.1389 |
1.7752 |
| H8 |
2.9006 |
2.1671 |
1.0922 |
3.4811 |
2.4866 |
1.7746 |
3.7808 |
| 4.3152 |
1.7738 |
3.7871 |
| H9 |
2.9006 |
2.1671 |
3.4811 |
1.0922 |
2.4866 |
3.7808 |
1.7746 |
4.3152 |
| 3.7871 |
1.7738 |
| H10 |
2.9448 |
2.1598 |
1.0937 |
2.7866 |
3.0647 |
1.7752 |
3.1389 |
1.7738 |
3.7871 |
| 2.5946 |
| H11 |
2.9448 |
2.1598 |
2.7866 |
1.0937 |
3.0647 |
3.1389 |
1.7752 |
3.7871 |
1.7738 |
2.5946 |
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Maximum atom distance is 4.3152Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.276 |
|
Cl1 |
C2 |
C4 |
109.276 |
|
C3 |
C2 |
C4 |
113.316 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.871 |
|
C2 |
C3 |
H6 |
109.416 |
|
C2 |
C3 |
H8 |
111.388 |
|
C2 |
C3 |
H10 |
110.707 |
|
C2 |
C4 |
H7 |
109.416 |
|
C2 |
C4 |
H9 |
111.388 |
|
C2 |
C4 |
H11 |
110.707 |
|
C3 |
C2 |
H5 |
110.178 |
|
C4 |
C2 |
H5 |
110.178 |
|
H6 |
C3 |
H8 |
108.416 |
|
H6 |
C3 |
H10 |
108.352 |
|
H7 |
C4 |
H9 |
108.416 |
|
H7 |
C4 |
H11 |
108.352 |
|
H8 |
C3 |
H10 |
108.480 |
|
H9 |
C4 |
H11 |
108.480 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.